2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide

C20H18FN5O3S — CID 90312772

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCNC3=O)cc2F)cn1
InChIInChI=1S/C20H18FN5O3S/c21-16-9-12(5-6-14(16)13-10-24-20(22)25-11-13)15-3-1-2-4-18(15)30(28,29)26-17-7-8-23-19(17)27/h1-6,9-11,17,26H,7-8H2,(H,23,27)(H2,22,24,25)/t17-/m0/s1
InChIKeyWWFAUJXKLGNTQF-KRWDZBQOSA-N
MW427.46 g/mol
LogP1.70
Rot. Bonds5

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 90312772) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID90312772
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCNC3=O)cc2F)cn1
InChIInChI=1S/C20H18FN5O3S/c21-16-9-12(5-6-14(16)13-10-24-20(22)25-11-13)15-3-1-2-4-18(15)30(28,29)26-17-7-8-23-19(17)27/h1-6,9-11,17,26H,7-8H2,(H,23,27)(H2,22,24,25)/t17-/m0/s1
InChIKeyWWFAUJXKLGNTQF-KRWDZBQOSA-N
XLogP1.70
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[[(2,4-difluorophenyl)sulfonylamino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 130431457
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,5R)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019741
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019777
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489372
(2S,4R,5S)-N-[[3,5-difluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 137636068
US9580411, Example 79-(R)
CID 73507641
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
CID 77844807
5-[4-[2-(4-Cyclopropylpiperazin-1-yl)sulfonylphenyl]-2-fluorophenyl]pyrimidin-2-amine
CID 90312486
2-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide
CID 90312617

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide (CID 90312772) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CCNC3=O)cc2F)cn1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is WWFAUJXKLGNTQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-16-9-12(5-6-14(16)13-10-24-20(22)25-11-13)15-3-1-2-4-18(15)30(28,29)26-17-7-8-23-19(17)27/h1-6,9-11,17,26H,7-8H2,(H,23,27)(H2,22,24,25)/t17-/m0/s1.
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(3S)-2-oxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 90312772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).